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Information card for entry 1554112
Preview
Coordinates | 1554112.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 2-O form (II) |
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Formula | C6 H7 N3 O S |
Calculated formula | C6 H7 N3 O S |
SMILES | s1c(/C=N/NC(=O)N)ccc1 |
Title of publication | Molecular Orbital Delocalization/Localization-Induced Crystal-to-Crystal Photochromism of Schiff Bases without ortho-Hydroxyl Groups |
Authors of publication | Ding, Sheng; Lin, He; Yu, Yuming; Liu, Lang; Deng, Caiming; Zhao, Jianzhang; Jia, Dianzeng |
Journal of publication | The Journal of Physical Chemistry C |
Year of publication | 2018 |
Journal volume | 122 |
Journal issue | 43 |
Pages of publication | 24933 |
a | 11.708 ± 0.003 Å |
b | 5.4645 ± 0.0009 Å |
c | 12.461 ± 0.003 Å |
α | 90° |
β | 100.72 ± 0.02° |
γ | 90° |
Cell volume | 783.3 ± 0.3 Å3 |
Cell temperature | 293.15 K |
Ambient diffraction temperature | 293.15 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.2077 |
Residual factor for significantly intense reflections | 0.1109 |
Weighted residual factors for significantly intense reflections | 0.2498 |
Weighted residual factors for all reflections included in the refinement | 0.3211 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1554112.html
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Users of the data should acknowledge the original authors of the
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